HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 16.314 | 4.467 | 18.717 | 90.00 | 121.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.683 | 4.051 | 18.813 | 90.00 | 118.27 | 90.00 | -796.837 eV | 2.31% | Download CIF |
| MACE-OFF | P21/c (14) | 16.017 | 4.353 | 18.349 | 90.00 | 121.92 | 90.00 | -84914.117 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 16.309 | 4.462 | 18.712 | 90.00 | 121.55 | 90.00 | -792.020 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.586 | 4.131 | 19.199 | 90.00 | 120.48 | 90.00 | -796.094 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.905 | 4.315 | 18.425 | 90.00 | 121.41 | 90.00 | -84914.087 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.366 | 4.329 | 19.050 | 90.00 | 122.57 | 90.00 | -791.919 eV | 0.96% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.